D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200509110544

Job File:Cam.sdf

File Link:download

Note:
The 'pml' files in the result should be opened inPyMOL2.

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.13	O76074	Pocket1	human	PDB
2	RNA-dependent RNA polymerase	+RNA & +Mg	-8.06	QHD43415.1	Pocket6	SARS-CoV-2	PDB
3	RAC-alpha serine/threonine-protein kinase		-7.93	P31749	Pocket1	human	PDB
4	Non-structural protein 2		-7.61	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
5	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.6	P45984	Pocket1	human	Swiss-model
6	Complement Component 3		-7.49	P01024	Pocket17	human	PDB
7	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.44	QHD43423.2	Pocket1	SARS-CoV-2	PDB
8	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.43	P45983	Pocket1	human	Swiss-model
9	RAC-beta serine/threonine-protein kinase		-7.41	P31751	Pocket1	human	PDB
10	ORF1ab 5325-5925 Helicase	Dimer	-7.41	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
11	Dihydroorotate dehydrogenase		-7.38	Q02127	Pocket1	human	PDB
12	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.38	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
13	Spike protein	Open	-7.3	QHD43416.1	Pocket2	SARS-CoV-2	PDB
14	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.1	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
15	Tyrosine-protein kinase ABL2		-7.02	P42684	Pocket1	human	PDB
16	Furin		-7.02	P09958	Pocket1	human	PDB
17	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
18	Caveolin-2		-6.99	P51636	Pocket1	human	Robetta
19	Non-structural protein 4		-6.95	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
20	ADP ribose phosphatase	Dimer	-6.92	QHD43415.1	Pocket3	SARS-CoV-2	PDB
21	Spike protein	Closed	-6.92	QHD43416.1	Pocket2	SARS-CoV-2	PDB
22	ADP ribose phosphatase	Monomer	-6.88	QHD43415.1	Pocket1	SARS-CoV-2	PDB
23	Heterogeneous nuclear ribonucleoprotein A1		-6.84	P09651	Pocket1	human	PDB
24	Nucleocapsid phosphoprotein	N terminal	-6.82	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
25	Papain-like proteinase	Trimer	-6.74	QHD43415.1	Pocket1	SARS-CoV-2	PDB
26	Non-structural protein 6		-6.67	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
27	Complement Component 5	Monomer	-6.62	P01031	Pocket1	human	PDB
28	Eukaryotic initiation factor 4A-I		-6.61	P60842	Pocket2	human	PDB
29	Complement Component 5	Dimer	-6.54	P01031	Pocket14	human	PDB
30	Spike protein	Closed	-6.51	QHD43416.1	Pocket2	SARS-CoV-2	Swiss-model
31	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
32	Calnexin		-6.47	P27824	Pocket4	human	Swiss-model
33	Envelope protein	Pentamer	-6.41	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
34	3C-like proteinase	Dimer	-6.4	QHD43415.1	Pocket1	SARS-CoV-2	PDB
35	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.4	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
36	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
37	Spike protein	Open	-6.32	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
38	Nucleocapsid phosphoprotein	C terminal	-6.3	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
39	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.3	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
40	Calnexin	+Ca	-6.3	P27823	Pocket4	human
41	Uridylate-specific endoribonuclease	Dimer	-6.29	QHD43415.1	Pocket3	SARS-CoV-2	PDB
42	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.26	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
43	AP2-associated protein kinase 1		-6.19	Q2M2I8	Pocket4	human	PDB
44	Spike protein-heptad repeat 1		-6.17	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model
45	Glycogen synthase kinase-3 beta		-6.16	P49841	Pocket1	human	PDB
46	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.16	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
47	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
48	Transmembrane protease serine 2		-6.15	O15393	Pocket1	human	Robetta
49	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.15	/	Pocket1	human	PDB
50	RNA-dependent RNA polymerase		-6.04	QHD43415.1	Pocket1	SARS-CoV-2	PDB
51	Uridylate-specific endoribonuclease	Monomer	-6.01	QHD43415.1	Pocket1	SARS-CoV-2	PDB
52	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-5.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
53	Non-structural protein 9	Dimer	-5.92	QHD43415.1	Pocket1	SARS-CoV-2	PDB
54	3C-like proteinase	Monomer	-5.86	QHD43415.1	Pocket5	SARS-CoV-2	PDB
55	3C-like proteinase	MD	-5.84	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
56	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.83	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
57	Spike protein S2 subunit		-5.81	/	Pocket1	SARS-CoV-2	PDB
58	Angiotensin converting enzyme 2		-5.79	P59594	Pocket4	human	PDB
59	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-5.79	P78536	Pocket2	human
60	Disintegrin and metalloproteinase domain-containing protein 17		-5.77	P78536	Pocket2	human	Swiss-model
61	3C-like proteinase	MD	-5.74	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
62	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-5.68	P53779	Pocket4	human	PDB
63	3C-like proteinase	MD	-5.68	QHD43415.1	Pocket7	SARS-CoV-2	Swiss-model
64	3C-like proteinase	MD	-5.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	Non-structural protein 9	Monomer	-5.55	QHD43415.1	Pocket2	SARS-CoV-2	PDB
66	Cathepsin L		-5.41	P07711	Pocket2	human	PDB
67	Papain-like protease	Monomer	-5.36	QHD43415.1	Pocket1	SARS-CoV-2	PDB
68	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
70	Cyclophilin A		-5.28	P62937	Pocket1	human	PDB
71	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.23	QHD43423.2	Pocket3	SARS-CoV-2	PDB
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.2	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
73	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.09	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
74	RAC-gamma serine/threonine-protein kinase		-5.09	Q9Y243	Pocket4	human	PDB
75	C type lectin domain family 4 member M		-4.97	Q9H2X3	Pocket1	human	PDB
76	Envelope protein	Monomer	-4.52	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-3.99	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model

Note:
^a: Docking score rank with 99 representative structures from 2103 FDA approved drugs, the topper the better (e.g., 3 is better than 20).

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